cyclooctadiene C8H12 structure

Flashcard maker : Lily Taylor

Molecular Formula C8H12
Average mass 108.181 Da
Density 0.8┬▒0.1 g/cm3
Boiling Point 150.1┬▒7.0 °C at 760 mmHg
Flash Point 24.4┬▒0.0 °C
Molar Refractivity 36.1┬▒0.3 cm3
Polarizability 14.3┬▒0.5 10-24cm3
Surface Tension 30.9┬▒3.0 dyne/cm
Molar Volume 128.5┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -53 ┬░C Alfa Aesar
      -53 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      -53 ┬░C Jean-Claude Bradley Open Melting Point Dataset 602, 13395, 14770
      -53 ┬░C Alfa Aesar L10516
    • Experimental Boiling Point:

      142-144 ┬░C Alfa Aesar
      143 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      142-144 ┬░C Alfa Aesar L10516
    • Experimental Flash Point:

      24 ┬░C Alfa Aesar
      25 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      24 ┬░C Alfa Aesar
      24 ┬░F (-4.4444 ┬░C)
      Alfa Aesar L10516
      25 ┬░C LabNetwork LN00198728
    • Experimental Gravity:

      20 g/mL Merck Millipore 2900
      20 g/l Merck Millipore 2900, 818768
      0.869 g/mL Alfa Aesar L10516
    • Experimental Refraction Index:

      1.493 Alfa Aesar L10516
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Oxford University Chemical Safety Data (No longer updated) More details
      Stable. Flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-36/37/38-65 Alfa Aesar L10516
      26-37-62 Alfa Aesar L10516
      3 Alfa Aesar L10516
      Danger Alfa Aesar L10516
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L10516
      H304-H226-H315-H319-H335 Alfa Aesar L10516
      HARMFUL / IRRITANT Alfa Aesar L10516
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L10516
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Safety glasses. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      924 (estimated with error: 39) NIST Spectra mainlib_229190, mainlib_107547, replib_27638, replib_1404, replib_20083
      904.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 3806595; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Welsch, T.; Haufe, G., Structure-retention correlations of hydrocarbons in gas-liquid and gas-solid chromatography. Cycloalkenes and cycloalkadienes, Chromatographia, 23(8), 1987, 590-594.) NIST Spectra nist ri
      889 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 3806595; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekulstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 91, 1974, 623-631., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 3806595; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 3806595; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      874 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 42.5 C; CAS no: 3806595; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekulstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 91, 1974, 623-631.) NIST Spectra nist ri
      893 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 100 C; CAS no: 3806595; Active phase: Squalane; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      920 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 20 ft; Column type: Packed; Description: 50C(10min)=>20C/min(2min)=>90C(6min)=>10C/min(6min)=>(hold at 150C); CAS no: 3806595; Active phase: SE-30; Substrate: Chrom W; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., Comparison of isothermal and non-linear temperature programmed gas chromatography. The temperature dependence of the retention indices of a number of hydrocarbons on squalane and SE-30, J. Chromatogr., 57, 1971, 11-17., Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 20 ft; Column type: Packed; Description: 50C910min)=>20C/min=>90(6min)=>10C/min=>150C(hold); CAS no: 3806595; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10.) NIST Spectra nist ri
      892 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Description: 25C(5min)=>2C/min(5min)=>4C/min(15min)=>(hold at 95C); CAS no: 3806595; Active phase: Squalane; Substrate: Embacel; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., Comparison of isothermal and non-linear temperature programmed gas chromatography. The temperature dependence of the retention indices of a number of hydrocarbons on squalane and SE-30, J. Chromatogr., 57, 1971, 11-17., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Description: 25C(5min)=>2C/min=>35=>4C/min=>95C(hold); CAS no: 3806595; Active phase: Squalane; Carrier gas: N2; Substrate: Embacel; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10.) NIST Spectra nist ri
    • Retention Index (Linear):

      886 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 3806595; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      1100 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 3806595; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.8┬▒0.1 g/cm3
Boiling Point: 150.1┬▒7.0 °C at 760 mmHg
Vapour Pressure: 5.0┬▒0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.1┬▒0.8 kJ/mol
Flash Point: 24.4┬▒0.0 °C
Index of Refraction: 1.474
Molar Refractivity: 36.1┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.07
ACD/KOC (pH 5.5): 1637.39
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.07
ACD/KOC (pH 7.4): 1637.39
Polar Surface Area: 0 Å2
Polarizability: 14.3┬▒0.5 10-24cm3
Surface Tension: 30.9┬▒3.0 dyne/cm
Molar Volume: 128.5┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 146.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.93 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 20.99
 log Kow used: 3.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 317.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.49E-001 atm-m3/mole
 Group Method: 2.23E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.021E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.73 (KowWin est)
 Log Kaw used: 0.785 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.945
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6960
 Biowin2 (Non-Linear Model) : 0.8134
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9601 (weeks )
 Biowin4 (Primary Survey Model) : 3.6917 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4940
 Biowin6 (MITI Non-Linear Model): 0.6136
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0619
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8183
 BioHC Half-Life (days) : 6.5809

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 728 Pa (5.46 mm Hg)
 Log Koa (Koawin est ): 2.945
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.12E-009 
 Octanol/air (Koa) model: 2.16E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.49E-007 
 Mackay model : 3.3E-007 
 Octanol/air (Koa) model: 1.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 147.1237 E-12 cm3/molecule-sec
 Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.872 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
 Half-Life = 0.036 Days (at 7E11 mol/cm3)
 Half-Life = 51.570 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.39E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 562.9
 Log Koc: 2.750 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.170 (BCF = 148)
 log Kow used: 3.73 (estimated)

 Volatilization from Water:
 Henry LC: 0.0223 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.089 hours
 Half-Life from Model Lake : 99.09 hours (4.129 days)

 Removal In Wastewater Treatment:
 Total removal: 90.59 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 11.67 percent
 Total to Air: 78.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.301 0.576 1000 
 Water 32.3 360 1000 
 Soil 65.1 720 1000 
 Sediment 2.31 3.24e+003 0 
 Persistence Time: 191 hr




 

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